CID 21816168

5-bromo-3-methylisoquinoline

Structural Information

Molecular Formula
C10H8BrN
SMILES
CC1=CC2=C(C=CC=C2Br)C=N1
InChI
InChI=1S/C10H8BrN/c1-7-5-9-8(6-12-7)3-2-4-10(9)11/h2-6H,1H3
InChIKey
ZYWCKIAWFQINJC-UHFFFAOYSA-N
Compound name
5-bromo-3-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

220.98401 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.99129 136.5
[M+Na]+ 243.97323 142.8
[M+NH4]+ 239.01783 143.1
[M+K]+ 259.94717 141.0
[M-H]- 219.97673 138.6
[M+Na-2H]- 241.95868 142.2
[M]+ 220.98346 137.0
[M]- 220.98456 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe